[
  {
    "molid": "mol22720",
    "smiles": "Nc1ccc(Cl)c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(Cl)c(C(=O)O)c1",
        "std_free_energy": -3.3324027061462402,
        "relative_population": 0.23658719471688044
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(Cl)c(C(=O)[O-])c1",
        "std_free_energy": -4.503884792327881,
        "relative_population": 0.7634128052831196
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(Cl)c(C(=O)O)c1",
        "std_free_energy": 4.290229797363281,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(Cl)c(C(=O)[O-])c1",
        "std_free_energy": -10.32254409790039,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]